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Interatomic Interaction Models for Magnetic Materials:Recent Advances

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Chinese Physics Letters 2024年第6期41卷 54-66页

作者： Tatiana s.Kostiuchenko Alexander V.shapeev Ivan s.Novikov Emanuel Institute of Biochemical Physics RAs 4 Kosygin StreetMoscow119334Russian Federation Independent investigator

Atomistic modeling is a widely employed theoretical method of computational materials *** has found particular utility in the study of magnetic ***,magnetic empirical interatomic potentials or spinpolarized density functional theory(DFT)served as the primary models for describing interatomic interactions in atomistic simulations of magnetic ***,in recent years,a new class of interatomic potentials known as magnetic machine-learning interatomic potentials(magnetic MLIPs)has *** MLIPs combine the computational efficiency,in terms of CPU time,of empirical potentials with the accuracy of DFT *** this review,our focus lies on providing a comprehensive summary of the interatomic interaction models developed specifically for investigating magnetic *** also delve into the various problem classes to which these models can be ***,we offer insights into the future prospects of interatomic interaction model development for the exploration of magnetic materials.

关键词： materials interaction empirical

八核铁簇化合物的制备、表征及其对高氯酸铵的热分解催化

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含能材料 2024年第5期32卷 484-491页

作者：黄琪刘丽金波彭汝芳西南科技大学环境友好能源材料国家重点实验室四川绵阳621010 西南科技大学材料与化学学院四川绵阳621010

以5,5′-{[3,3′-双(1,2,4-噁二唑)]-5,5′-基}-双(1-羟基四唑)为配体,通过溶剂热法制备了一种新型含能铁簇化合物[Fe_(2)Ⅲ(μ2-CH_(3)O)(μ_(3)-OH)(μ_(2)-O)(BODTO^(2-))(H_(2)O)]4(1),并对其进行了单晶X-射线衍射、差示扫描量热和热重分析等表征,分析了其结构和热稳定性,同时通过差热分析仪研究了化合物1对高氯酸铵(AP)热分解的催化性能。测试结果表明,化合物1为立方晶系I-43d空间群,密度为1.506 g·cm^(-3);晶体结构中Fe^(3+)与Fe^(3+)通过氧原子桥联,形成笼状结构;热分解峰值温度为513.9,617.6 K和669.4 K;爆速为6.94 km·s^(-1),爆压为19.09 GPa;撞击感度为15 J,摩擦感度为360 N。当添加质量分数为10%的化合物1时,AP的高温分解温度降低65 K,活化能降低82.2 kJ·mol^(-1),证实该铁簇化合物对AP的热分解具有较好的催化活性,具有应用于含能燃烧催化剂的潜质。

关键词：含能配合物铁簇高氯酸铵热分解热催化

MgO-attached graphene nanosheet(MgO@GNs)reinforced magnesium matrix nanocomposite with superior mechanical,corrosion and biological performance

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International Journal of Minerals,Metallurgy and Materials 2024年第9期31卷 2062-2076页

作者： s.Abazari A.shamsipur H.R.Bakhsheshi-Rad M.s.soheilirad F.Khorashadizade s.s.Mirhosseini Department of Materials and Metallurgical Engineering Amirkabir University of TechnologyTehran ***Iran Iranian National standards Organization of Hormozgan HormozganIran Advanced Materials Research Center Department of Materials EngineeringNajafabad BranchIslamic Azad UniversityNajafabadIran Department of Materials and Metallurgical Engineering Iran University of Science and TechnologyTehranIran

Magnesium(Mg)alloys are gaining great consideration as body implant materials due to their high biodegradability and ***,they suffer from low corrosion resistance and antibacterial *** this research,semi-powder metallurgy followed by hot extrusion was utilized to produce the magnesium oxide@graphene nanosheets/magnesium(MgO@GNs/Mg)composite to improve mechanical,corrosion and cytocompatibility *** have revealed that the incorporation of MgO@GNs nanohybrids into Mg-based composite enhanced microhardness and compressive *** vitro,osteoblast cell culture tests show that using MgO@GNs nanohybrid fillers enhances osteoblast adhesion and apatite *** presence of MgO@GNs nanoparticles in the composites decreased the opening defects,micro-cracks and micro-pores of the composites thus preventing the penetration of the corrosive solution into the *** demonstrated that the MgO@GNs/Mg composite possesses excellent antibacterial properties because of the combination of the release of MgO and physical damage to bacterium membranes caused by the sharp edges of graphene nanosheets that can effectively damage the cell wall thereby facilitating penetration into the bacterial lipid ***,the MgO@GNs/Mg composite with high mechanical strength,antibacterial activity and corrosion resistance is considered to be a promising material for load-bearing implant applications.

关键词： metal matrix composites MgO@GNs nanohybrid strengthening mechanisms antibacterial activity biocompatibility

(NH_(4))_(2)s_(2)O_(8)/AC氧化改性电极材料的制备及性能表征

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现代化工 2024年第3期44卷 168-174,181页

作者：吴沁如李海红张腾西安工程大学环境与化学工程学院陕西西安710048

以煤质活性炭(AC)为研究对象,通过(NH_(4))_(2)s_(2)O_(8)氧化改性提高其电吸附性能。将活性炭材料制备成电极并在电容去离子技术(EsT)下进行实验,对改性前后活性炭的表面形貌、表面官能团、孔结构变化进行对比分析。结果表明,活性炭经... 详细信息

以煤质活性炭(AC)为研究对象,通过(NH_(4))_(2)s_(2)O_(8)氧化改性提高其电吸附性能。将活性炭材料制备成电极并在电容去离子技术(EsT)下进行实验,对改性前后活性炭的表面形貌、表面官能团、孔结构变化进行对比分析。结果表明,活性炭经过1.5 mol/L的(NH_(4))_(2)s_(2)O_(8)改性后比电容最大;改性后的活性炭电极比电容增大,改性后相比改性前孔容、平均孔径均下降;改性后的材料表面光滑、杂质较少、孔隙结构发达、含氧官能团增多;利用单因素和Box-Behnken响应面法得到改性后材料制备的最佳工艺为:1.59 g的AC在54.22℃下氧化改性4.93 h,电极比电容为259.850 F/g,改性后电极的CV曲线证明由于其含有赝电容从而使电化学性能得到提高。

关键词：电容去离子电极制备活性炭氧化改性响应面优化

Direct microwave leaching conditions of rare earth elements in fluorescent wastes

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Journal of Rare Earths 2024年第6期42卷 1165-1174,I0007页

作者： A.Bilen B.Birol M.N.saridede s.s.Kaplan M.s.sonmez Department of Metallurgical and Materials Engineering Yildiz Technical UniversityIstanbulTurkey Department of Chemical Engineering and Materials science Stevens Institute of TechnologyNew JereyUSA Department of Metallurgical and Materials Engineering Istanbul Technical UniversityIstanbulTurkey

The luminescent phosphor powder in the fluorescent lamp constitutes 2%of the lamp’s *** can be mentioned that fluorescent wastes are a crucial raw material to produce rare earth *** the present study,microwave leaching process was conducted to dissolve rare earth elements yttrium(Y),europium(Eu),and remaining rare earth elements(REEs)present in the phosphor powder of the fluorescent *** the yields were *** the microwave leaching process,the effects of the temperature(80-160℃),acid type(hydrochloric acid(HCl),nitric acid(HNO_(3)),sulphuric acid(H_(2)sO_(4))),acid concentration(0.5-6 mol/L),solid to liquid ratio(0.1:10-0.5:10)and reaction time(5-90 min)parameters on leaching efficiencies of varying rare earth elements and calcium were *** highest yield was obtained in the direct microwave leaching of fluorescent waste with the experimental conditions of 6 mol/L HCl,160℃,0.1:10 solid-to-liquid ratio(s:L),and 90 *** energy calculations were made,and kinetic models of the reactions were obtained,and it is observed that Y and Eu dissolution is diffusion-controlled,on the other hand,lanthanum(La),cerium(Ce),and terbium(Tb)were examined to be chemical reaction ***,calcium(Ca)and gadolinium(Gd)seem coherent with the mixed ***,mathematical models of all experimental studies are created with the response surface Box-Behnken method and the correlation coefficients of all the models are over 90%.

关键词： Rare earth elements(REEs) Direct microwave leaching Fluorescent waste Kinetic models Response surface method

C-phycocyanin shows neuroprotective effect against rotenone-induced Parkinson’s disease in mice

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Asian Pacific Journal of Tropical Biomedicine 2024年第7期14卷 279-287页

作者： Hritik Rathod Ritu M.soni Jigna s.shah Department of Pharmacology Institute of Pharmacy Nirma UniversityAhmedabadGujaratIndia

Objective:To investigate the neuroprotective effect of C-phycocyanin in a mouse model of rotenone-induced Parkinson’s ***:C-phycocyanin(50 mg/kg,i.p.,daily)was administered to rotenone(30 mg/kg,p.o.,daily)treated mice for 28 *** studies(Y-maze,rotarod,round beam walk,and wire-hang tests)were carried out to assess neurobehavioral *** and malondialdehyde were determined in both s.rum and striatal *** proteins(AKT,AMPK,NF-κB,BDNF,and alpha-synuclein)in the striatum were estimated using *** analyses(hematoxylin and eosin stainning as well as Nissl staining)were carried out to assess s.ructural abnormalities in the ***:C-phycocyanin significantly increased BDNF levels and decreased alpha-synuclein *** also slightly upregulated AMPK and AKT levels without significant difference compared with the rotenone ***,rotenone-induced elevated oxidative stress and s.ructural abnormalities in the striatum were markedly mitigated by ***:C-phycocyanin might have potential neuroprotective effects against Parkinson’s *** studies are warranted to verify its efficacy and to understand the molecular mechanisms behind the neuroprotective effects of C-phycocyanin in Parkinson’s disease.

关键词： Parkinson’s disease C-phycocyanin Alphasynuclein BDNF Oxidative stress Rotenone

soil resilience assessment using soil profile descriptions and Analytic Hierarchy Process in Mediterranean mountains considering diverse fire occurrences

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Journal of Mountain science 2024年第8期21卷 2517-2532页

作者： Jesús RODRIGO-COMINO Departamento de Análisis Geográfico Regional y Geografía Física Facultad de Filosofía y LetrasCampus Universitario de CartujaUniversidad de GranadaGranada 18071Spain

Wildfires are complex natural phenomena that exert significant impacts on landscapes,societies,and *** the concept of resilience is crucial in mitigating its possible negative impacts,as it involves preparing for,responding to,and recovering from *** research aims to demonstrate the utility of in situ soil profile description in assessing land use resilience using an Analytic Hierarchy Process(AHP)through an expert panel *** study examines a catchment located in the Balearic Islands,considering two fire occurrences(once and twice),comparing abandoned agricultural terraces and natural *** results demonstrated that the priority ranking of variables to assess soil profile resilience against wildfires,determined by a panel of 10 experts,identified horizon depth(25.1%),slope inclination(21.5%),and hydrological connectivity(16.6%)as the most crucial *** variables,such as number and size of roots,s.ructure of pedal soil material,size class s.ructure,and rock fragments,also contributed to resilience but to a lesser extent,with scores ranging from 5.7%to 9.6%.Analyzing the priorities established by the experts using AHP,the results showed that the least resilient soil horizon was H1 of the control hillslope,especially under high and low connectivity processes,which aligned with the loss of superficial soil horizons after one and two *** showed greater changes in resilience after occurring wildfires compared to terraces,with the most significant alterations occurring after the second wildfire *** study addresses a significant knowledge gap in the field by highlighting the interconnectedness of wildfires,resilience,and land use,providing insights into land management strategies for wildfire-prone regions.

关键词： soil profiles soil geography Wildfires AHP Land management Expert panel survey

Impact of shadow glass transition on crystallization in metallic glass

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National science Open 2024年第5期3卷 88-99页

作者： Hui-ru Zhang Qun Yang shuai Wei Yuanzheng Yue Hai-Bin Yu Wuhan National High Magnetic Field Center School of Physics Huazhong University of Science and Technology Department of Chemistry and iMAT Centre for Integrated Materials Research Aarhus University Department of Chemistry and Bioscience Aalborg University

The stability of glass against crystallization is of importance in practical applications and theoretical understanding of the nature of glass materials. Annealing has complicated influences on glass stability. It induces either delayed or early crystallization, depending on detailed protocols and specific materials. By interrogating the thermal behaviors of twelve metallic glasses(MGs), we find that enhanced stability is correlated to another process: the so-called shadow glass transition and its evolution. Delayed crystallization can be observed when the shadow glass transition is shifted to cross the temperature of crystallization. Concurrently, the shadow glass transition evolves to an enthalpy overshoot. Molecular dynamics simulations support these findings and suggest that the suppressed string-like motion, relating to the shadow glass transition and the enthalpy overshoot, is likely the origin of the postponed nucleation ordering and enhanced glass stability.

关键词： metallic glass shadow glass transition crystallization glass stability fast scanning calorimetry

Litterfall production modeling based on climatic variables and nutrient return from stands of Eucalyptus grandis Hill ex Maiden and Pinus taeda L.

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Journal of Forestry Research 2024年第5期35卷 26-36页

作者： Andrés Baietto Andrés Hirigoyen Jorge Hernández Amabelia del Pino Forest Department Faculty of AgronomyUniversity of the Republic12900 MontevideoUruguay National Research Program of Forest Production National Agriculture Research InstituteINIA97000 TacuarembóUruguay soil and Water Department Faculty of AgronomyUniversity of the Republic12900 MontevideoUruguay

Native grasslands in the Pampas of south America are increasingly being replaced by Eucalyptus and Pinus *** short rotation regimes used for the stands require high nutrient levels,with litterfall being a major source of nutrient *** model the litterfall production using climatic variables and assess the nutrient return in 14-year-old Eucalyptus grandis and Pinus taeda stands,we measured litter production over 2 years,using conical litter traps,and monitored climatic *** temperature,accumulated precipitation,and mean maximum vapor pres-sure deficit at the seasonal level influenced litterfall produc-tion by ***;seasonal accumulated precipitation and mean maximum temperature affected litterfall by *** regression tree modeling based on these climatic vari-ables had great accuracy and predictive power for ***(N=33;MAE(mean absolute error)=0.65;RMsE(root mean square error)=0.91;R^(2)=0.71)and ***(N=108;MAE=1.50;RMsE=1.59;R^(2)=0.72).The nutrient return followed a similar pattern to litterfall deposition,as well as the order of importance of macronutrients(***:Ca>N>K>Mg>P;***:N>Ca>K>Mg>P)and micronutrients(*** and ***:Mn>Fe>Zn>Cu)in both *** study constitutes a first approximation of factors that affect litterfall and nutrient return in these systems.

关键词： Afforestation Litterfall Nutrient recycling Climate modeling Myrtaceae Pinaceae